REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2at9_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 4.033 3.960 0.122 0.000 0.244 6 G C 0.000 174.933 174.900 0.055 0.000 0.946 6 G CA 0.000 45.114 45.100 0.023 0.000 0.502 7 R N 3.095 123.639 120.500 0.073 0.000 2.332 7 R HA 0.478 4.891 4.340 0.122 0.000 0.306 7 R C -1.782 174.656 176.300 0.230 0.000 1.117 7 R CA -1.945 54.238 56.100 0.138 0.000 1.108 7 R CB 1.371 31.755 30.300 0.140 0.000 1.126 7 R HN 0.311 nan 8.270 nan 0.000 0.548 8 P HA 0.105 nan 4.420 nan 0.000 0.257 8 P C -0.428 176.983 177.300 0.186 0.000 1.325 8 P CA 0.241 63.501 63.100 0.266 0.000 0.850 8 P CB 0.673 32.482 31.700 0.182 0.000 1.324 9 E N -0.818 119.505 120.200 0.205 0.000 2.447 9 E HA -0.040 4.383 4.350 0.122 0.000 0.195 9 E C 1.680 178.291 176.600 0.019 0.000 1.028 9 E CA 0.008 56.501 56.400 0.154 0.000 0.876 9 E CB -0.897 28.938 29.700 0.224 0.000 0.885 9 E HN 0.395 nan 8.360 nan 0.000 0.500 10 W N 1.248 122.549 121.300 0.000 0.000 2.290 10 W HA -0.313 4.419 4.660 0.121 0.000 0.318 10 W C 1.492 177.939 176.519 -0.120 0.000 1.248 10 W CA 0.915 58.238 57.345 -0.036 0.000 1.263 10 W CB -1.005 28.430 29.460 -0.041 0.000 1.147 10 W HN 0.177 nan 8.180 nan 0.000 0.494 11 I N 0.493 119.894 120.570 -1.949 0.000 2.252 11 I HA -0.150 4.093 4.170 0.122 0.000 0.245 11 I C 2.356 177.821 176.117 -1.086 0.000 1.102 11 I CA 1.807 61.887 61.300 -2.033 0.000 1.385 11 I CB -0.845 35.978 38.000 -1.962 0.000 1.064 11 I HN 0.031 nan 8.210 nan 0.000 0.414 12 W N -0.383 120.656 121.300 -0.434 0.000 2.425 12 W HA -0.045 4.687 4.660 0.120 0.000 0.277 12 W C 2.139 178.506 176.519 -0.254 0.000 1.231 12 W CA 0.187 57.370 57.345 -0.271 0.000 1.248 12 W CB -0.221 29.138 29.460 -0.168 0.000 1.117 12 W HN 0.057 nan 8.180 nan 0.000 0.568 13 L N -0.228 120.935 121.223 -0.100 0.000 2.529 13 L HA 0.199 4.612 4.340 0.122 0.000 0.223 13 L C 2.203 179.014 176.870 -0.098 0.000 1.113 13 L CA 0.271 55.070 54.840 -0.067 0.000 0.861 13 L CB -0.302 41.763 42.059 0.011 0.000 1.012 13 L HN -0.040 nan 8.230 nan 0.000 0.461 14 A N -0.750 121.942 122.820 -0.213 0.000 2.238 14 A HA 0.004 4.397 4.320 0.122 0.000 0.210 14 A C 1.692 179.184 177.584 -0.154 0.000 1.179 14 A CA 0.393 52.343 52.037 -0.145 0.000 0.827 14 A CB 0.093 18.917 19.000 -0.292 0.000 0.856 14 A HN 0.307 nan 8.150 nan 0.000 0.488 15 L N -1.803 119.298 121.223 -0.203 0.000 2.638 15 L HA 0.390 4.803 4.340 0.122 0.000 0.232 15 L C 1.785 178.542 176.870 -0.189 0.000 1.099 15 L CA 1.363 56.111 54.840 -0.154 0.000 0.883 15 L CB -0.106 41.877 42.059 -0.126 0.000 1.136 15 L HN 0.166 nan 8.230 nan 0.000 0.492 16 G N -1.394 107.181 108.800 -0.376 0.000 2.777 16 G HA2 -0.049 3.984 3.960 0.122 0.000 0.211 16 G HA3 -0.049 3.984 3.960 0.122 0.000 0.211 16 G C 1.099 175.787 174.900 -0.353 0.000 1.149 16 G CA 0.868 45.496 45.100 -0.787 0.000 0.785 16 G HN 0.406 nan 8.290 nan 0.000 0.536 17 T N 1.541 116.072 114.554 -0.038 0.000 2.770 17 T HA 0.144 4.567 4.350 0.122 0.000 0.258 17 T C 2.835 177.711 174.700 0.294 0.000 1.039 17 T CA 1.120 63.398 62.100 0.296 0.000 1.143 17 T CB -0.414 68.606 68.868 0.254 0.000 0.866 17 T HN 0.263 nan 8.240 nan 0.000 0.428 18 A N 2.001 124.894 122.820 0.122 0.000 1.849 18 A HA -0.047 4.346 4.320 0.122 0.000 0.217 18 A C 2.392 179.986 177.584 0.016 0.000 1.202 18 A CA 1.427 53.497 52.037 0.054 0.000 0.629 18 A CB -1.207 17.804 19.000 0.018 0.000 0.834 18 A HN 0.423 nan 8.150 nan 0.000 0.447 19 L N -1.290 119.934 121.223 0.003 0.000 1.971 19 L HA -0.267 4.146 4.340 0.122 0.000 0.215 19 L C 3.005 179.898 176.870 0.039 0.000 1.072 19 L CA 1.901 56.742 54.840 0.002 0.000 0.758 19 L CB -0.584 41.470 42.059 -0.008 0.000 0.889 19 L HN 0.441 nan 8.230 nan 0.000 0.433 20 M N -0.768 118.905 119.600 0.121 0.000 2.132 20 M HA -0.110 4.443 4.480 0.122 0.000 0.263 20 M C 2.321 178.684 176.300 0.104 0.000 1.065 20 M CA 1.809 57.234 55.300 0.209 0.000 1.122 20 M CB -1.416 31.438 32.600 0.425 0.000 1.365 20 M HN 0.329 nan 8.290 nan 0.000 0.411 21 G N 0.111 108.915 108.800 0.008 0.000 2.418 21 G HA2 -0.191 3.842 3.960 0.122 0.000 0.217 21 G HA3 -0.191 3.842 3.960 0.122 0.000 0.217 21 G C 1.431 176.137 174.900 -0.324 0.000 1.158 21 G CA 0.461 45.269 45.100 -0.488 0.000 0.771 21 G HN 0.365 nan 8.290 nan 0.000 0.545 22 L N 1.620 122.743 121.223 -0.166 0.000 2.313 22 L HA 0.287 4.700 4.340 0.122 0.000 0.214 22 L C 2.643 179.447 176.870 -0.109 0.000 1.119 22 L CA 1.591 56.361 54.840 -0.117 0.000 0.809 22 L CB -0.728 41.287 42.059 -0.073 0.000 0.933 22 L HN 0.148 nan 8.230 nan 0.000 0.449 23 G N -1.657 107.073 108.800 -0.117 0.000 2.422 23 G HA2 -0.201 3.832 3.960 0.122 0.000 0.218 23 G HA3 -0.201 3.832 3.960 0.122 0.000 0.218 23 G C 1.331 176.091 174.900 -0.232 0.000 1.140 23 G CA 1.116 46.093 45.100 -0.205 0.000 0.775 23 G HN 0.435 nan 8.290 nan 0.000 0.545 24 T N 1.427 115.954 114.554 -0.045 0.000 2.698 24 T HA 0.011 4.434 4.350 0.122 0.000 0.260 24 T C 2.280 176.988 174.700 0.014 0.000 1.044 24 T CA 0.461 62.600 62.100 0.066 0.000 1.149 24 T CB -0.397 68.499 68.868 0.045 0.000 0.864 24 T HN 0.088 nan 8.240 nan 0.000 0.419 25 L N 0.134 121.325 121.223 -0.053 0.000 2.563 25 L HA -0.156 4.257 4.340 0.122 0.000 0.230 25 L C 2.109 178.961 176.870 -0.029 0.000 1.162 25 L CA 1.226 56.038 54.840 -0.047 0.000 0.812 25 L CB -0.328 41.684 42.059 -0.077 0.000 0.935 25 L HN 0.351 nan 8.230 nan 0.000 0.451 26 Y N -1.767 118.405 120.300 -0.212 0.000 2.503 26 Y HA -0.017 4.605 4.550 0.121 0.000 0.277 26 Y C 1.809 177.582 175.900 -0.211 0.000 1.102 26 Y CA 0.509 58.448 58.100 -0.270 0.000 1.261 26 Y CB 0.165 38.365 38.460 -0.432 0.000 1.096 26 Y HN -0.002 nan 8.280 nan 0.000 0.546 27 F N -0.284 119.815 119.950 0.249 0.000 2.473 27 F HA 0.013 4.612 4.527 0.121 0.000 0.294 27 F C 1.788 177.640 175.800 0.088 0.000 1.103 27 F CA 0.648 58.782 58.000 0.223 0.000 1.442 27 F CB -0.733 38.429 39.000 0.269 0.000 1.097 27 F HN -0.025 nan 8.300 nan 0.000 0.547 28 L N -1.143 120.191 121.223 0.184 0.000 1.988 28 L HA -0.164 4.249 4.340 0.122 0.000 0.207 28 L C 2.431 179.291 176.870 -0.017 0.000 1.071 28 L CA 0.769 55.656 54.840 0.078 0.000 0.744 28 L CB -1.458 40.629 42.059 0.047 0.000 0.893 28 L HN -0.141 nan 8.230 nan 0.000 0.433 29 V N 0.416 120.291 119.914 -0.065 0.000 2.250 29 V HA -0.394 3.799 4.120 0.122 0.000 0.253 29 V C 2.744 178.748 176.094 -0.150 0.000 1.065 29 V CA 2.344 64.568 62.300 -0.127 0.000 1.039 29 V CB -0.545 31.158 31.823 -0.200 0.000 0.647 29 V HN 0.478 nan 8.190 nan 0.000 0.446 30 K N 0.133 120.428 120.400 -0.175 0.000 2.296 30 K HA -0.001 4.392 4.320 0.122 0.000 0.200 30 K C 1.064 177.570 176.600 -0.157 0.000 1.048 30 K CA 0.670 56.879 56.287 -0.130 0.000 0.966 30 K CB -0.255 32.199 32.500 -0.078 0.000 0.754 30 K HN 0.536 nan 8.250 nan 0.000 0.466 31 G N 2.454 111.157 108.800 -0.161 0.000 2.356 31 G HA2 0.289 4.322 3.960 0.122 0.000 0.273 31 G HA3 0.289 4.322 3.960 0.122 0.000 0.273 31 G C -0.211 174.401 174.900 -0.479 0.000 1.213 31 G CA -0.056 44.773 45.100 -0.452 0.000 0.955 31 G HN 0.083 nan 8.290 nan 0.000 0.454 32 M N 1.210 120.351 119.600 -0.765 0.000 2.833 32 M HA 0.471 5.024 4.480 0.122 0.000 0.270 32 M C -0.258 175.876 176.300 -0.277 0.000 1.209 32 M CA -0.835 54.246 55.300 -0.364 0.000 0.826 32 M CB 1.477 33.948 32.600 -0.214 0.000 1.657 32 M HN 0.585 nan 8.290 nan 0.000 0.492 33 G N 0.378 109.131 108.800 -0.078 0.000 2.626 33 G HA2 0.584 4.617 3.960 0.122 0.000 0.304 33 G HA3 0.584 4.617 3.960 0.122 0.000 0.304 33 G C 0.400 175.319 174.900 0.031 0.000 1.385 33 G CA -0.642 44.478 45.100 0.034 0.000 0.957 33 G HN 0.544 nan 8.290 nan 0.000 0.504 34 V N 1.289 121.236 119.914 0.055 0.000 2.426 34 V HA 0.092 4.285 4.120 0.122 0.000 0.242 34 V C 2.116 178.231 176.094 0.036 0.000 1.036 34 V CA 1.990 64.314 62.300 0.040 0.000 1.044 34 V CB 0.107 31.957 31.823 0.046 0.000 0.688 34 V HN 0.701 nan 8.190 nan 0.000 0.462 35 S N -1.617 114.110 115.700 0.045 0.000 2.648 35 S HA 0.182 4.725 4.470 0.122 0.000 0.270 35 S C -0.097 174.524 174.600 0.035 0.000 1.082 35 S CA -0.220 58.000 58.200 0.034 0.000 1.116 35 S CB 0.424 63.643 63.200 0.031 0.000 1.040 35 S HN 0.572 nan 8.310 nan 0.000 0.572 36 D N 3.168 123.597 120.400 0.048 0.000 2.542 36 D HA 0.326 5.040 4.640 0.122 0.000 0.252 36 D C -2.666 173.667 176.300 0.055 0.000 1.222 36 D CA -1.358 52.668 54.000 0.044 0.000 0.895 36 D CB 1.872 42.699 40.800 0.045 0.000 1.207 36 D HN 0.161 nan 8.370 nan 0.000 0.558 37 P HA -0.031 nan 4.420 nan 0.000 0.277 37 P C 0.368 177.678 177.300 0.017 0.000 1.617 37 P CA 0.317 63.439 63.100 0.036 0.000 0.829 37 P CB 0.169 31.879 31.700 0.017 0.000 1.774 38 D N 0.617 121.036 120.400 0.032 0.000 2.290 38 D HA -0.028 4.685 4.640 0.122 0.000 0.224 38 D C 1.995 178.305 176.300 0.017 0.000 0.967 38 D CA 0.556 54.548 54.000 -0.012 0.000 0.893 38 D CB -0.476 40.343 40.800 0.033 0.000 1.037 38 D HN -0.012 nan 8.370 nan 0.000 0.477 39 A N 0.468 123.401 122.820 0.188 0.000 2.070 39 A HA -0.127 4.267 4.320 0.122 0.000 0.220 39 A C 2.085 179.863 177.584 0.325 0.000 1.159 39 A CA 0.956 53.196 52.037 0.338 0.000 0.656 39 A CB -0.553 18.632 19.000 0.308 0.000 0.800 39 A HN 0.165 nan 8.150 nan 0.000 0.453 40 K N 0.110 120.638 120.400 0.213 0.000 2.032 40 K HA -0.200 4.193 4.320 0.122 0.000 0.209 40 K C 1.945 178.606 176.600 0.102 0.000 1.048 40 K CA 1.958 58.349 56.287 0.173 0.000 0.927 40 K CB -0.227 32.323 32.500 0.083 0.000 0.712 40 K HN 0.475 nan 8.250 nan 0.000 0.441 41 K N -0.083 120.292 120.400 -0.042 0.000 2.103 41 K HA -0.135 4.258 4.320 0.122 0.000 0.207 41 K C 2.029 178.579 176.600 -0.083 0.000 1.048 41 K CA 1.439 57.647 56.287 -0.132 0.000 0.930 41 K CB -0.237 32.071 32.500 -0.320 0.000 0.716 41 K HN -0.009 nan 8.250 nan 0.000 0.444 42 F N -0.069 119.892 119.950 0.019 0.000 2.009 42 F HA -0.130 4.469 4.527 0.121 0.000 0.293 42 F C 2.056 177.848 175.800 -0.014 0.000 1.156 42 F CA 0.870 58.847 58.000 -0.038 0.000 1.168 42 F CB -1.192 37.727 39.000 -0.136 0.000 0.981 42 F HN -0.075 nan 8.300 nan 0.000 0.475 43 Y N 0.323 120.763 120.300 0.232 0.000 2.264 43 Y HA -0.329 4.294 4.550 0.121 0.000 0.282 43 Y C 2.302 178.254 175.900 0.087 0.000 1.204 43 Y CA 0.986 59.154 58.100 0.113 0.000 1.228 43 Y CB -1.175 37.347 38.460 0.104 0.000 0.971 43 Y HN 0.085 nan 8.280 nan 0.000 0.538 44 A N -0.176 122.786 122.820 0.236 0.000 1.832 44 A HA -0.105 4.288 4.320 0.122 0.000 0.214 44 A C 2.178 179.838 177.584 0.126 0.000 1.242 44 A CA 1.189 53.318 52.037 0.154 0.000 0.603 44 A CB -1.174 17.888 19.000 0.103 0.000 0.902 44 A HN 0.252 nan 8.150 nan 0.000 0.455 45 I N 0.229 120.865 120.570 0.110 0.000 2.253 45 I HA -0.397 3.846 4.170 0.122 0.000 0.234 45 I C 2.549 178.715 176.117 0.082 0.000 0.978 45 I CA 2.593 63.951 61.300 0.097 0.000 1.271 45 I CB -0.465 37.606 38.000 0.119 0.000 0.978 45 I HN 0.423 nan 8.210 nan 0.000 0.394 46 T N -0.616 113.968 114.554 0.050 0.000 2.918 46 T HA -0.187 4.237 4.350 0.122 0.000 0.271 46 T C 1.643 176.348 174.700 0.008 0.000 1.104 46 T CA 1.772 63.845 62.100 -0.044 0.000 1.114 46 T CB -0.527 68.206 68.868 -0.224 0.000 0.855 46 T HN 0.495 nan 8.240 nan 0.000 0.518 47 T N 1.644 116.270 114.554 0.119 0.000 2.894 47 T HA 0.212 4.635 4.350 0.122 0.000 0.258 47 T C 1.969 176.795 174.700 0.210 0.000 1.043 47 T CA 0.275 62.530 62.100 0.257 0.000 1.141 47 T CB -0.285 68.727 68.868 0.240 0.000 0.873 47 T HN 0.221 nan 8.240 nan 0.000 0.449 48 L N 1.086 122.398 121.223 0.148 0.000 1.990 48 L HA -0.163 4.250 4.340 0.122 0.000 0.213 48 L C 2.629 179.584 176.870 0.143 0.000 1.072 48 L CA 1.212 56.128 54.840 0.127 0.000 0.755 48 L CB -0.630 41.486 42.059 0.095 0.000 0.889 48 L HN 0.131 nan 8.230 nan 0.000 0.432 49 V N 0.175 120.170 119.914 0.134 0.000 2.231 49 V HA -0.257 3.937 4.120 0.122 0.000 0.250 49 V C -0.295 175.905 176.094 0.177 0.000 1.058 49 V CA 2.518 64.898 62.300 0.133 0.000 1.022 49 V CB -1.870 30.004 31.823 0.085 0.000 0.640 49 V HN 0.409 nan 8.190 nan 0.000 0.445 50 P HA 0.011 nan 4.420 nan 0.000 0.220 50 P C 1.599 179.055 177.300 0.259 0.000 1.152 50 P CA 1.623 64.879 63.100 0.261 0.000 0.812 50 P CB -0.118 31.772 31.700 0.316 0.000 0.792 51 A N -0.249 122.712 122.820 0.235 0.000 1.858 51 A HA -0.188 4.206 4.320 0.122 0.000 0.216 51 A C 2.096 179.837 177.584 0.262 0.000 1.190 51 A CA 1.580 53.762 52.037 0.243 0.000 0.617 51 A CB -1.679 17.433 19.000 0.186 0.000 0.827 51 A HN 0.031 nan 8.150 nan 0.000 0.443 52 I N 0.252 120.934 120.570 0.185 0.000 2.118 52 I HA -0.280 3.963 4.170 0.122 0.000 0.241 52 I C 2.941 179.139 176.117 0.135 0.000 1.070 52 I CA 1.382 62.769 61.300 0.145 0.000 1.327 52 I CB -0.826 37.259 38.000 0.142 0.000 1.034 52 I HN 0.347 nan 8.210 nan 0.000 0.405 53 A N -0.018 122.885 122.820 0.137 0.000 1.903 53 A HA -0.330 4.063 4.320 0.122 0.000 0.219 53 A C 2.372 180.012 177.584 0.093 0.000 1.191 53 A CA 2.191 54.258 52.037 0.050 0.000 0.638 53 A CB -1.417 17.644 19.000 0.101 0.000 0.823 53 A HN 0.470 nan 8.150 nan 0.000 0.451 54 F N 1.977 121.994 119.950 0.111 0.000 2.115 54 F HA -0.271 4.329 4.527 0.122 0.000 0.300 54 F C 2.680 178.544 175.800 0.107 0.000 1.092 54 F CA 2.705 60.795 58.000 0.151 0.000 1.245 54 F CB -0.981 38.097 39.000 0.129 0.000 0.995 54 F HN 0.362 nan 8.300 nan 0.000 0.481 55 T N -1.544 112.903 114.554 -0.179 0.000 2.867 55 T HA -0.187 4.236 4.350 0.122 0.000 0.268 55 T C 1.897 176.480 174.700 -0.194 0.000 1.057 55 T CA 1.482 63.410 62.100 -0.286 0.000 1.136 55 T CB -0.307 68.507 68.868 -0.090 0.000 0.874 55 T HN 0.239 nan 8.240 nan 0.000 0.466 56 M N -0.079 119.436 119.600 -0.141 0.000 2.123 56 M HA 0.136 4.689 4.480 0.122 0.000 0.263 56 M C 2.150 178.337 176.300 -0.189 0.000 1.069 56 M CA 1.205 56.391 55.300 -0.191 0.000 1.133 56 M CB -1.458 30.978 32.600 -0.274 0.000 1.356 56 M HN 0.267 nan 8.290 nan 0.000 0.415 57 Y N 0.584 120.814 120.300 -0.116 0.000 2.224 57 Y HA -0.179 4.448 4.550 0.129 0.000 0.289 57 Y C 2.357 178.194 175.900 -0.105 0.000 1.146 57 Y CA 0.968 59.013 58.100 -0.091 0.000 1.182 57 Y CB -0.858 37.598 38.460 -0.007 0.000 0.983 57 Y HN 0.105 nan 8.280 nan 0.000 0.524 58 L N -1.017 120.187 121.223 -0.031 0.000 2.093 58 L HA -0.119 4.294 4.340 0.122 0.000 0.208 58 L C 2.432 179.264 176.870 -0.063 0.000 1.085 58 L CA 1.960 56.730 54.840 -0.118 0.000 0.755 58 L CB -1.319 40.508 42.059 -0.387 0.000 0.904 58 L HN 0.154 nan 8.230 nan 0.000 0.435 59 S N -1.415 114.240 115.700 -0.075 0.000 2.423 59 S HA -0.145 4.398 4.470 0.122 0.000 0.231 59 S C 1.953 176.544 174.600 -0.015 0.000 1.014 59 S CA 1.306 59.494 58.200 -0.019 0.000 0.965 59 S CB -0.109 63.078 63.200 -0.022 0.000 0.785 59 S HN 0.503 nan 8.310 nan 0.000 0.495 60 M N 0.189 119.769 119.600 -0.032 0.000 2.191 60 M HA 0.089 4.642 4.480 0.122 0.000 0.262 60 M C 1.991 178.365 176.300 0.123 0.000 1.083 60 M CA 0.885 56.210 55.300 0.042 0.000 1.154 60 M CB -0.361 32.261 32.600 0.037 0.000 1.344 60 M HN 0.398 nan 8.290 nan 0.000 0.431 61 L N 0.691 121.978 121.223 0.106 0.000 2.103 61 L HA -0.229 4.185 4.340 0.122 0.000 0.215 61 L C 1.798 178.739 176.870 0.118 0.000 1.080 61 L CA 1.985 56.898 54.840 0.121 0.000 0.764 61 L CB -0.599 41.517 42.059 0.096 0.000 0.890 61 L HN 0.318 nan 8.230 nan 0.000 0.435 62 L N -0.878 120.395 121.223 0.083 0.000 2.554 62 L HA 0.208 4.621 4.340 0.122 0.000 0.226 62 L C 1.439 178.360 176.870 0.085 0.000 1.137 62 L CA 0.606 55.490 54.840 0.074 0.000 0.863 62 L CB -0.311 41.775 42.059 0.046 0.000 0.985 62 L HN 0.598 nan 8.230 nan 0.000 0.451 63 G N -0.978 107.874 108.800 0.087 0.000 2.132 63 G HA2 -0.374 3.659 3.960 0.122 0.000 0.228 63 G HA3 -0.374 3.659 3.960 0.122 0.000 0.228 63 G C 0.346 175.289 174.900 0.071 0.000 1.000 63 G CA 0.305 45.435 45.100 0.051 0.000 0.693 63 G HN 0.364 nan 8.290 nan 0.000 0.515 64 Y N 0.505 120.774 120.300 -0.052 0.000 2.509 64 Y HA 0.429 5.048 4.550 0.115 0.000 0.270 64 Y C 1.921 177.786 175.900 -0.058 0.000 1.103 64 Y CA 1.045 59.138 58.100 -0.012 0.000 1.278 64 Y CB 0.461 38.931 38.460 0.017 0.000 1.087 64 Y HN 0.285 nan 8.280 nan 0.000 0.542 65 G N 1.203 109.754 108.800 -0.414 0.000 3.949 65 G HA2 0.342 4.376 3.960 0.122 0.000 0.295 65 G HA3 0.342 4.376 3.960 0.122 0.000 0.295 65 G C -1.153 173.247 174.900 -0.834 0.000 1.286 65 G CA -0.203 44.248 45.100 -1.081 0.000 1.171 65 G HN 0.243 nan 8.290 nan 0.000 0.586 66 L N 1.618 122.562 121.223 -0.466 0.000 2.442 66 L HA 0.531 4.944 4.340 0.122 0.000 0.261 66 L C 0.452 177.216 176.870 -0.177 0.000 1.000 66 L CA -0.512 54.056 54.840 -0.455 0.000 0.882 66 L CB 1.587 43.300 42.059 -0.577 0.000 1.207 66 L HN 0.135 nan 8.230 nan 0.000 0.443 67 T N 2.860 117.389 114.554 -0.042 0.000 2.810 67 T HA 0.478 4.902 4.350 0.122 0.000 0.277 67 T C 0.215 174.871 174.700 -0.074 0.000 0.973 67 T CA -0.641 61.463 62.100 0.006 0.000 0.949 67 T CB 0.945 69.864 68.868 0.086 0.000 1.075 67 T HN 0.499 nan 8.240 nan 0.000 0.537 68 M N 3.231 122.785 119.600 -0.077 0.000 2.720 68 M HA 0.265 4.818 4.480 0.122 0.000 0.250 68 M C -0.481 175.734 176.300 -0.141 0.000 1.280 68 M CA -0.672 54.563 55.300 -0.109 0.000 0.579 68 M CB 0.400 32.947 32.600 -0.088 0.000 1.469 68 M HN 0.597 nan 8.290 nan 0.000 0.416 69 V N 1.294 121.092 119.914 -0.192 0.000 2.715 69 V HA 0.475 4.669 4.120 0.122 0.000 0.299 69 V C -2.358 173.484 176.094 -0.421 0.000 1.054 69 V CA -1.302 60.841 62.300 -0.262 0.000 1.077 69 V CB -0.060 31.601 31.823 -0.271 0.000 0.972 69 V HN 0.402 nan 8.190 nan 0.000 0.484 70 P HA 0.483 nan 4.420 nan 0.000 0.301 70 P C -1.202 176.014 177.300 -0.141 0.000 1.348 70 P CA -0.421 62.535 63.100 -0.240 0.000 0.826 70 P CB 0.667 32.312 31.700 -0.092 0.000 0.945 71 F N 2.332 122.319 119.950 0.062 0.000 2.318 71 F HA 0.366 4.965 4.527 0.120 0.000 0.356 71 F C 1.606 177.444 175.800 0.064 0.000 1.109 71 F CA -1.363 56.711 58.000 0.123 0.000 1.234 71 F CB -0.373 38.780 39.000 0.256 0.000 1.545 71 F HN 0.506 nan 8.300 nan 0.000 0.534 72 G N 1.502 110.423 108.800 0.202 0.000 2.040 72 G HA2 0.076 4.109 3.960 0.122 0.000 0.246 72 G HA3 0.076 4.109 3.960 0.122 0.000 0.246 72 G C 1.051 175.976 174.900 0.040 0.000 0.758 72 G CA 1.017 46.175 45.100 0.097 0.000 1.069 72 G HN 1.289 nan 8.290 nan 0.000 0.367 73 G N -0.547 108.270 108.800 0.028 0.000 3.987 73 G HA2 0.215 4.248 3.960 0.122 0.000 0.220 73 G HA3 0.215 4.248 3.960 0.122 0.000 0.220 73 G C -0.003 174.895 174.900 -0.002 0.000 0.871 73 G CA 0.604 45.700 45.100 -0.007 0.000 0.881 73 G HN 1.033 nan 8.290 nan 0.000 0.674 74 E N -0.603 119.604 120.200 0.011 0.000 2.315 74 E HA 0.477 4.900 4.350 0.122 0.000 0.256 74 E C -1.454 175.120 176.600 -0.044 0.000 1.148 74 E CA -0.818 55.579 56.400 -0.005 0.000 0.898 74 E CB 0.591 30.301 29.700 0.017 0.000 1.708 74 E HN 0.053 nan 8.360 nan 0.000 0.473 75 Q N 1.263 121.022 119.800 -0.068 0.000 2.878 75 Q HA 0.242 4.655 4.340 0.122 0.000 0.232 75 Q C -1.233 174.693 176.000 -0.123 0.000 0.893 75 Q CA -0.443 55.289 55.803 -0.117 0.000 0.742 75 Q CB 1.374 30.066 28.738 -0.077 0.000 1.354 75 Q HN 0.510 nan 8.270 nan 0.000 0.466 76 N N 0.918 119.497 118.700 -0.202 0.000 2.459 76 N HA 0.563 5.376 4.740 0.122 0.000 0.288 76 N C -2.849 172.580 175.510 -0.136 0.000 1.186 76 N CA -1.784 51.190 53.050 -0.127 0.000 0.917 76 N CB 1.194 39.655 38.487 -0.043 0.000 1.219 76 N HN 0.100 nan 8.380 nan 0.000 0.525 77 P HA 0.338 nan 4.420 nan 0.000 0.280 77 P C -0.655 176.637 177.300 -0.014 0.000 1.244 77 P CA -0.235 62.817 63.100 -0.080 0.000 0.784 77 P CB 0.879 32.533 31.700 -0.076 0.000 0.913 78 I N 4.128 124.677 120.570 -0.034 0.000 2.560 78 I HA 0.116 4.359 4.170 0.122 0.000 0.278 78 I C -0.384 175.798 176.117 0.108 0.000 1.089 78 I CA -0.782 60.579 61.300 0.103 0.000 1.086 78 I CB 0.850 38.919 38.000 0.115 0.000 1.202 78 I HN 0.287 nan 8.210 nan 0.000 0.471 79 Y N 5.774 126.059 120.300 -0.025 0.000 2.559 79 Y HA -0.076 4.545 4.550 0.119 0.000 0.344 79 Y C 1.728 177.554 175.900 -0.124 0.000 1.257 79 Y CA 0.091 58.076 58.100 -0.193 0.000 1.839 79 Y CB -0.139 38.168 38.460 -0.255 0.000 1.648 79 Y HN 0.633 nan 8.280 nan 0.000 0.445 80 W N 0.314 121.696 121.300 0.137 0.000 2.341 80 W HA -0.230 4.501 4.660 0.119 0.000 0.283 80 W C 1.024 177.626 176.519 0.138 0.000 1.215 80 W CA 0.877 58.324 57.345 0.170 0.000 1.211 80 W CB -0.729 28.723 29.460 -0.013 0.000 1.131 80 W HN 0.488 nan 8.180 nan 0.000 0.552 81 A N 1.257 123.677 122.820 -0.667 0.000 2.250 81 A HA 0.029 4.422 4.320 0.122 0.000 0.208 81 A C 2.031 179.349 177.584 -0.444 0.000 1.254 81 A CA 0.776 52.420 52.037 -0.656 0.000 0.858 81 A CB -0.840 17.525 19.000 -1.058 0.000 0.820 81 A HN 0.399 nan 8.150 nan 0.000 0.484 82 R N -1.633 118.576 120.500 -0.485 0.000 2.087 82 R HA 0.041 4.454 4.340 0.122 0.000 0.216 82 R C 1.244 176.760 176.300 -1.307 0.000 1.114 82 R CA 1.203 56.630 56.100 -1.121 0.000 1.002 82 R CB -0.180 29.263 30.300 -1.429 0.000 0.903 82 R HN 0.610 nan 8.270 nan 0.000 0.445 83 Y N -0.205 119.813 120.300 -0.470 0.000 2.439 83 Y HA 0.094 4.713 4.550 0.115 0.000 0.292 83 Y C 2.089 177.905 175.900 -0.140 0.000 1.130 83 Y CA 0.532 58.537 58.100 -0.159 0.000 1.254 83 Y CB -0.521 37.947 38.460 0.013 0.000 1.000 83 Y HN 0.145 nan 8.280 nan 0.000 0.554 84 A N 0.734 123.557 122.820 0.003 0.000 1.855 84 A HA -0.238 4.155 4.320 0.122 0.000 0.215 84 A C 1.965 179.508 177.584 -0.067 0.000 1.191 84 A CA 1.994 54.038 52.037 0.012 0.000 0.613 84 A CB -0.941 18.162 19.000 0.171 0.000 0.829 84 A HN 0.456 nan 8.150 nan 0.000 0.442 85 D N -1.473 118.830 120.400 -0.161 0.000 2.117 85 D HA -0.199 4.514 4.640 0.122 0.000 0.197 85 D C 1.500 177.790 176.300 -0.017 0.000 0.987 85 D CA 1.300 55.231 54.000 -0.115 0.000 0.829 85 D CB -0.342 40.261 40.800 -0.328 0.000 0.961 85 D HN 0.532 nan 8.370 nan 0.000 0.460 86 W N 0.545 121.703 121.300 -0.236 0.000 2.699 86 W HA 0.175 4.903 4.660 0.114 0.000 0.249 86 W C 2.044 178.396 176.519 -0.278 0.000 1.280 86 W CA -0.151 57.017 57.345 -0.295 0.000 1.345 86 W CB -0.889 28.339 29.460 -0.387 0.000 1.128 86 W HN 0.159 nan 8.180 nan 0.000 0.642 87 L N -1.293 119.865 121.223 -0.109 0.000 2.179 87 L HA -0.135 4.278 4.340 0.122 0.000 0.208 87 L C 1.651 178.235 176.870 -0.477 0.000 1.096 87 L CA 1.164 55.789 54.840 -0.358 0.000 0.779 87 L CB -0.255 41.446 42.059 -0.598 0.000 0.922 87 L HN -0.209 nan 8.230 nan 0.000 0.443 88 F N -1.964 118.012 119.950 0.042 0.000 2.720 88 F HA 0.048 4.576 4.527 0.002 0.000 0.301 88 F C 2.409 178.229 175.800 0.033 0.000 1.103 88 F CA 0.734 58.756 58.000 0.037 0.000 1.291 88 F CB -0.572 38.451 39.000 0.039 0.000 1.086 88 F HN 0.033 nan 8.300 nan 0.000 0.592 89 T N -3.285 111.364 114.554 0.158 0.000 2.939 89 T HA -0.100 4.323 4.350 0.122 0.000 0.254 89 T C 2.126 176.851 174.700 0.041 0.000 1.041 89 T CA 1.452 63.612 62.100 0.100 0.000 1.142 89 T CB -1.050 67.865 68.868 0.078 0.000 0.874 89 T HN 0.248 nan 8.240 nan 0.000 0.452 90 T N 1.275 115.813 114.554 -0.026 0.000 2.720 90 T HA -0.020 4.403 4.350 0.122 0.000 0.268 90 T C -0.626 174.127 174.700 0.088 0.000 1.037 90 T CA 1.077 63.150 62.100 -0.044 0.000 1.144 90 T CB -1.869 66.871 68.868 -0.214 0.000 0.864 90 T HN 0.356 nan 8.240 nan 0.000 0.444 91 P HA 0.207 nan 4.420 nan 0.000 0.233 91 P C 1.478 178.847 177.300 0.115 0.000 1.167 91 P CA 0.275 63.441 63.100 0.110 0.000 0.770 91 P CB -0.139 31.622 31.700 0.102 0.000 0.837 92 L N -1.316 119.970 121.223 0.106 0.000 2.162 92 L HA 0.004 4.417 4.340 0.122 0.000 0.205 92 L C 2.213 179.123 176.870 0.067 0.000 1.086 92 L CA 1.069 55.964 54.840 0.091 0.000 0.778 92 L CB -0.656 41.457 42.059 0.090 0.000 0.928 92 L HN 0.023 nan 8.230 nan 0.000 0.446 93 L N -0.483 120.765 121.223 0.042 0.000 2.005 93 L HA -0.226 4.187 4.340 0.122 0.000 0.207 93 L C 2.489 179.391 176.870 0.054 0.000 1.072 93 L CA 0.982 55.797 54.840 -0.041 0.000 0.744 93 L CB -0.417 41.605 42.059 -0.062 0.000 0.895 93 L HN 0.251 nan 8.230 nan 0.000 0.433 94 L N -0.224 121.082 121.223 0.139 0.000 2.263 94 L HA -0.256 4.157 4.340 0.122 0.000 0.216 94 L C 2.361 179.320 176.870 0.148 0.000 1.111 94 L CA 1.214 56.151 54.840 0.161 0.000 0.773 94 L CB -0.392 41.786 42.059 0.199 0.000 0.906 94 L HN 0.387 nan 8.230 nan 0.000 0.439 95 L N -1.272 120.025 121.223 0.124 0.000 2.202 95 L HA -0.099 4.314 4.340 0.122 0.000 0.205 95 L C 2.121 179.082 176.870 0.152 0.000 1.083 95 L CA 0.495 55.404 54.840 0.115 0.000 0.790 95 L CB -0.357 41.760 42.059 0.097 0.000 0.942 95 L HN 0.125 nan 8.230 nan 0.000 0.452 96 D N 0.279 120.783 120.400 0.174 0.000 2.178 96 D HA -0.154 4.559 4.640 0.122 0.000 0.201 96 D C 2.259 178.696 176.300 0.229 0.000 0.980 96 D CA 1.075 55.241 54.000 0.275 0.000 0.842 96 D CB 0.152 41.061 40.800 0.181 0.000 0.948 96 D HN 0.193 nan 8.370 nan 0.000 0.472 97 L N 0.272 121.582 121.223 0.145 0.000 1.971 97 L HA -0.124 4.289 4.340 0.122 0.000 0.208 97 L C 2.518 179.339 176.870 -0.082 0.000 1.083 97 L CA 1.200 56.092 54.840 0.086 0.000 0.753 97 L CB -0.520 41.600 42.059 0.103 0.000 0.893 97 L HN -0.036 nan 8.230 nan 0.000 0.436 98 A N -0.190 122.524 122.820 -0.177 0.000 1.948 98 A HA -0.209 4.184 4.320 0.122 0.000 0.220 98 A C 2.160 179.632 177.584 -0.186 0.000 1.177 98 A CA 1.476 53.278 52.037 -0.393 0.000 0.636 98 A CB -0.781 18.208 19.000 -0.017 0.000 0.815 98 A HN 0.387 nan 8.150 nan 0.000 0.449 99 L N -1.614 119.601 121.223 -0.013 0.000 1.910 99 L HA -0.213 4.200 4.340 0.122 0.000 0.221 99 L C 2.432 179.348 176.870 0.076 0.000 1.084 99 L CA 1.658 56.518 54.840 0.033 0.000 0.779 99 L CB -0.959 41.157 42.059 0.095 0.000 0.888 99 L HN 0.410 nan 8.230 nan 0.000 0.432 100 L N 0.282 121.678 121.223 0.287 0.000 2.113 100 L HA -0.256 4.157 4.340 0.122 0.000 0.237 100 L C 1.225 178.080 176.870 -0.026 0.000 1.113 100 L CA 1.662 56.619 54.840 0.196 0.000 0.837 100 L CB -0.727 41.379 42.059 0.077 0.000 0.929 100 L HN 0.033 nan 8.230 nan 0.000 0.449 101 V N 1.567 121.369 119.914 -0.188 0.000 2.276 101 V HA 0.049 4.242 4.120 0.122 0.000 0.249 101 V C -0.542 175.374 176.094 -0.297 0.000 1.160 101 V CA -0.810 61.264 62.300 -0.376 0.000 1.042 101 V CB -0.487 30.882 31.823 -0.757 0.000 1.224 101 V HN 0.367 nan 8.190 nan 0.000 0.496 102 D N 4.638 124.944 120.400 -0.157 0.000 3.167 102 D HA 0.058 4.771 4.640 0.122 0.000 0.232 102 D C 0.450 176.694 176.300 -0.094 0.000 1.231 102 D CA 0.826 54.768 54.000 -0.097 0.000 0.845 102 D CB 0.351 41.115 40.800 -0.060 0.000 1.157 102 D HN 0.630 nan 8.370 nan 0.000 0.576 103 A N 3.356 126.134 122.820 -0.071 0.000 2.285 103 A HA 0.309 4.702 4.320 0.122 0.000 0.310 103 A C -0.284 177.367 177.584 0.113 0.000 1.266 103 A CA -0.994 51.080 52.037 0.062 0.000 0.832 103 A CB 0.718 19.803 19.000 0.141 0.000 1.163 103 A HN 0.293 nan 8.150 nan 0.000 0.499 104 D N 2.526 122.991 120.400 0.108 0.000 2.795 104 D HA -0.117 4.596 4.640 0.122 0.000 0.221 104 D C 1.328 177.687 176.300 0.098 0.000 1.108 104 D CA 0.761 54.812 54.000 0.085 0.000 0.832 104 D CB 0.636 41.484 40.800 0.081 0.000 1.183 104 D HN 0.669 nan 8.370 nan 0.000 0.503 105 Q N 1.797 121.639 119.800 0.070 0.000 2.308 105 Q HA -0.163 4.251 4.340 0.122 0.000 0.209 105 Q C 2.019 178.067 176.000 0.079 0.000 0.985 105 Q CA 1.337 57.181 55.803 0.069 0.000 0.881 105 Q CB -0.221 28.546 28.738 0.048 0.000 0.917 105 Q HN 0.682 nan 8.270 nan 0.000 0.443 106 G N 1.817 110.663 108.800 0.077 0.000 2.552 106 G HA2 -0.361 3.672 3.960 0.122 0.000 0.216 106 G HA3 -0.361 3.672 3.960 0.122 0.000 0.216 106 G C 1.563 176.521 174.900 0.096 0.000 1.240 106 G CA 1.772 46.917 45.100 0.075 0.000 0.796 106 G HN 0.507 nan 8.290 nan 0.000 0.568 107 T N -0.172 114.451 114.554 0.116 0.000 2.897 107 T HA -0.029 4.394 4.350 0.122 0.000 0.271 107 T C 2.248 177.042 174.700 0.157 0.000 1.084 107 T CA 1.225 63.400 62.100 0.124 0.000 1.123 107 T CB -0.246 68.687 68.868 0.108 0.000 0.865 107 T HN 0.238 nan 8.240 nan 0.000 0.496 108 I N 0.625 121.292 120.570 0.162 0.000 2.086 108 I HA -0.012 4.231 4.170 0.122 0.000 0.233 108 I C 2.500 178.688 176.117 0.118 0.000 1.060 108 I CA 1.086 62.479 61.300 0.156 0.000 1.326 108 I CB -1.083 36.991 38.000 0.124 0.000 1.067 108 I HN 0.294 nan 8.210 nan 0.000 0.398 109 L N 1.727 123.004 121.223 0.089 0.000 2.051 109 L HA -0.239 4.174 4.340 0.122 0.000 0.214 109 L C 2.532 179.446 176.870 0.073 0.000 1.076 109 L CA 2.306 57.188 54.840 0.071 0.000 0.758 109 L CB -0.919 41.171 42.059 0.052 0.000 0.890 109 L HN 0.271 nan 8.230 nan 0.000 0.433 110 A N -0.348 122.522 122.820 0.082 0.000 1.835 110 A HA -0.183 4.210 4.320 0.122 0.000 0.215 110 A C 2.235 179.889 177.584 0.117 0.000 1.199 110 A CA 1.863 53.952 52.037 0.086 0.000 0.615 110 A CB -1.042 18.026 19.000 0.113 0.000 0.838 110 A HN 0.468 nan 8.150 nan 0.000 0.444 111 L N -0.219 121.090 121.223 0.142 0.000 2.040 111 L HA -0.298 4.115 4.340 0.122 0.000 0.228 111 L C 2.834 179.787 176.870 0.138 0.000 1.092 111 L CA 2.859 57.790 54.840 0.151 0.000 0.805 111 L CB -1.153 41.012 42.059 0.176 0.000 0.905 111 L HN 0.517 nan 8.230 nan 0.000 0.443 112 V N -0.697 119.288 119.914 0.119 0.000 2.237 112 V HA -0.141 4.052 4.120 0.122 0.000 0.245 112 V C 2.403 178.539 176.094 0.070 0.000 1.046 112 V CA 2.164 64.522 62.300 0.098 0.000 1.007 112 V CB -1.205 30.672 31.823 0.089 0.000 0.638 112 V HN 0.472 nan 8.190 nan 0.000 0.445 113 G N -0.397 108.436 108.800 0.055 0.000 2.469 113 G HA2 -0.245 3.788 3.960 0.122 0.000 0.220 113 G HA3 -0.245 3.788 3.960 0.122 0.000 0.220 113 G C 1.814 176.728 174.900 0.023 0.000 1.136 113 G CA 1.434 46.551 45.100 0.028 0.000 0.759 113 G HN 1.046 nan 8.290 nan 0.000 0.562 114 A N 0.881 123.729 122.820 0.046 0.000 1.940 114 A HA -0.056 4.337 4.320 0.122 0.000 0.219 114 A C 2.057 179.680 177.584 0.066 0.000 1.176 114 A CA 2.237 54.311 52.037 0.060 0.000 0.631 114 A CB -0.401 18.702 19.000 0.172 0.000 0.814 114 A HN 0.336 nan 8.150 nan 0.000 0.446 115 D N -0.476 119.970 120.400 0.075 0.000 2.083 115 D HA 0.034 4.748 4.640 0.122 0.000 0.199 115 D C 2.222 178.521 176.300 -0.001 0.000 0.980 115 D CA 1.599 55.630 54.000 0.052 0.000 0.851 115 D CB -1.023 39.818 40.800 0.068 0.000 0.997 115 D HN 0.316 nan 8.370 nan 0.000 0.449 116 G N 1.252 110.051 108.800 -0.002 0.000 2.783 116 G HA2 -0.379 3.654 3.960 0.122 0.000 0.225 116 G HA3 -0.379 3.654 3.960 0.122 0.000 0.225 116 G C 1.657 176.535 174.900 -0.037 0.000 1.191 116 G CA 1.179 46.263 45.100 -0.027 0.000 0.774 116 G HN 0.382 nan 8.290 nan 0.000 0.632 117 I N 0.679 121.235 120.570 -0.023 0.000 2.530 117 I HA -0.141 4.102 4.170 0.122 0.000 0.257 117 I C 2.653 178.752 176.117 -0.029 0.000 1.179 117 I CA 1.381 62.668 61.300 -0.022 0.000 1.440 117 I CB -0.023 37.972 38.000 -0.008 0.000 1.087 117 I HN 0.435 nan 8.210 nan 0.000 0.440 118 M N 0.853 120.430 119.600 -0.038 0.000 2.123 118 M HA -0.170 4.383 4.480 0.122 0.000 0.263 118 M C 2.101 178.349 176.300 -0.088 0.000 1.069 118 M CA 1.883 57.144 55.300 -0.066 0.000 1.133 118 M CB -0.102 32.456 32.600 -0.070 0.000 1.356 118 M HN 0.155 nan 8.290 nan 0.000 0.415 119 I N -0.664 119.861 120.570 -0.075 0.000 2.233 119 I HA -0.009 4.234 4.170 0.122 0.000 0.243 119 I C 2.567 178.666 176.117 -0.030 0.000 1.093 119 I CA 1.236 62.521 61.300 -0.025 0.000 1.380 119 I CB -2.184 35.809 38.000 -0.011 0.000 1.067 119 I HN 0.364 nan 8.210 nan 0.000 0.413 120 G N 2.420 111.175 108.800 -0.076 0.000 2.679 120 G HA2 -0.383 3.650 3.960 0.122 0.000 0.217 120 G HA3 -0.383 3.650 3.960 0.122 0.000 0.217 120 G C 1.798 176.573 174.900 -0.209 0.000 1.267 120 G CA 2.897 47.920 45.100 -0.127 0.000 0.799 120 G HN 0.520 nan 8.290 nan 0.000 0.606 121 T N -0.517 113.910 114.554 -0.211 0.000 2.760 121 T HA -0.066 4.357 4.350 0.122 0.000 0.269 121 T C 2.378 176.913 174.700 -0.276 0.000 1.047 121 T CA 1.968 63.871 62.100 -0.328 0.000 1.139 121 T CB -0.989 67.884 68.868 0.008 0.000 0.855 121 T HN 0.463 nan 8.240 nan 0.000 0.471 122 G N 1.750 110.452 108.800 -0.163 0.000 2.514 122 G HA2 -0.165 3.868 3.960 0.122 0.000 0.217 122 G HA3 -0.165 3.868 3.960 0.122 0.000 0.217 122 G C 1.409 176.220 174.900 -0.148 0.000 1.198 122 G CA 1.035 46.053 45.100 -0.136 0.000 0.780 122 G HN 0.480 nan 8.290 nan 0.000 0.565 123 L N 0.608 121.670 121.223 -0.267 0.000 1.978 123 L HA -0.165 4.248 4.340 0.122 0.000 0.218 123 L C 3.132 179.765 176.870 -0.395 0.000 1.075 123 L CA 1.815 56.341 54.840 -0.523 0.000 0.767 123 L CB -0.617 41.233 42.059 -0.348 0.000 0.890 123 L HN 0.136 nan 8.230 nan 0.000 0.434 124 V N -0.295 119.343 119.914 -0.459 0.000 2.252 124 V HA -0.297 3.896 4.120 0.122 0.000 0.249 124 V C 2.347 178.200 176.094 -0.402 0.000 1.056 124 V CA 2.065 64.013 62.300 -0.586 0.000 1.022 124 V CB -1.715 29.356 31.823 -1.254 0.000 0.641 124 V HN 0.640 nan 8.190 nan 0.000 0.445 125 G N -1.213 107.393 108.800 -0.325 0.000 2.848 125 G HA2 0.189 4.222 3.960 0.122 0.000 0.208 125 G HA3 0.189 4.222 3.960 0.122 0.000 0.208 125 G C 1.129 176.252 174.900 0.373 0.000 1.152 125 G CA 0.636 45.824 45.100 0.147 0.000 0.789 125 G HN 0.658 nan 8.290 nan 0.000 0.531 126 A N -0.330 122.616 122.820 0.209 0.000 2.387 126 A HA 0.619 5.012 4.320 0.122 0.000 0.234 126 A C 1.403 179.046 177.584 0.098 0.000 1.253 126 A CA 0.066 52.274 52.037 0.286 0.000 0.894 126 A CB 0.159 19.123 19.000 -0.060 0.000 0.963 126 A HN 0.323 nan 8.150 nan 0.000 0.508 127 L N -1.553 119.711 121.223 0.068 0.000 3.467 127 L HA 0.116 4.529 4.340 0.122 0.000 0.315 127 L C 0.023 176.953 176.870 0.101 0.000 1.184 127 L CA -0.122 54.748 54.840 0.049 0.000 1.124 127 L CB 0.195 42.224 42.059 -0.051 0.000 1.585 127 L HN 0.058 nan 8.230 nan 0.000 0.617 128 T N 1.624 116.270 114.554 0.153 0.000 2.934 128 T HA 0.013 4.436 4.350 0.122 0.000 0.306 128 T C 0.869 175.747 174.700 0.297 0.000 1.042 128 T CA 0.223 62.446 62.100 0.205 0.000 1.145 128 T CB 0.607 69.625 68.868 0.250 0.000 0.982 128 T HN 0.220 nan 8.240 nan 0.000 0.544 129 K N 1.221 121.758 120.400 0.228 0.000 2.596 129 K HA 0.309 4.702 4.320 0.122 0.000 0.211 129 K C -0.395 176.354 176.600 0.248 0.000 1.046 129 K CA -0.194 56.232 56.287 0.232 0.000 1.202 129 K CB 0.297 32.866 32.500 0.115 0.000 0.925 129 K HN 0.259 nan 8.250 nan 0.000 0.486 130 V N 1.866 121.921 119.914 0.234 0.000 2.376 130 V HA 0.037 4.230 4.120 0.122 0.000 0.287 130 V C 0.235 176.360 176.094 0.053 0.000 1.015 130 V CA -0.757 61.592 62.300 0.081 0.000 0.834 130 V CB 0.881 32.607 31.823 -0.161 0.000 1.001 130 V HN 0.312 nan 8.190 nan 0.000 0.428 131 Y N 3.882 124.178 120.300 -0.007 0.000 2.556 131 Y HA -0.180 4.444 4.550 0.123 0.000 0.290 131 Y C 1.915 177.782 175.900 -0.056 0.000 1.149 131 Y CA 1.866 59.903 58.100 -0.104 0.000 1.329 131 Y CB 0.401 38.854 38.460 -0.012 0.000 0.975 131 Y HN 0.653 nan 8.280 nan 0.000 0.561 132 S N -2.047 113.588 115.700 -0.109 0.000 2.559 132 S HA 0.098 4.641 4.470 0.122 0.000 0.226 132 S C 0.594 175.241 174.600 0.079 0.000 1.000 132 S CA -0.315 57.862 58.200 -0.038 0.000 0.948 132 S CB -0.107 63.066 63.200 -0.045 0.000 0.870 132 S HN 0.345 nan 8.310 nan 0.000 0.497 133 Y N 2.364 122.689 120.300 0.041 0.000 2.497 133 Y HA 0.336 4.959 4.550 0.122 0.000 0.265 133 Y C 1.985 177.960 175.900 0.124 0.000 1.111 133 Y CA -1.102 57.048 58.100 0.084 0.000 1.288 133 Y CB -0.272 38.261 38.460 0.123 0.000 1.082 133 Y HN 0.147 nan 8.280 nan 0.000 0.536 134 R N -0.054 120.514 120.500 0.114 0.000 2.277 134 R HA -0.167 4.246 4.340 0.122 0.000 0.199 134 R C 1.782 178.200 176.300 0.196 0.000 1.020 134 R CA 1.726 57.861 56.100 0.058 0.000 0.911 134 R CB -1.347 28.659 30.300 -0.489 0.000 0.725 134 R HN 0.116 nan 8.270 nan 0.000 0.483 135 F N 0.758 120.838 119.950 0.217 0.000 2.046 135 F HA -0.349 4.252 4.527 0.124 0.000 0.280 135 F C 2.500 178.481 175.800 0.301 0.000 1.031 135 F CA 1.826 59.965 58.000 0.233 0.000 1.343 135 F CB -1.621 37.396 39.000 0.029 0.000 1.012 135 F HN 0.173 nan 8.300 nan 0.000 0.487 136 V N -0.838 119.291 119.914 0.358 0.000 2.295 136 V HA -0.277 3.916 4.120 0.122 0.000 0.246 136 V C 2.108 178.281 176.094 0.132 0.000 1.049 136 V CA 2.068 64.465 62.300 0.162 0.000 1.024 136 V CB -0.876 30.931 31.823 -0.027 0.000 0.648 136 V HN 0.468 nan 8.190 nan 0.000 0.447 137 W N -1.010 120.385 121.300 0.160 0.000 2.350 137 W HA -0.127 4.613 4.660 0.134 0.000 0.289 137 W C 2.332 178.899 176.519 0.081 0.000 1.215 137 W CA 1.182 58.580 57.345 0.088 0.000 1.236 137 W CB -0.507 28.999 29.460 0.076 0.000 1.130 137 W HN 0.494 nan 8.180 nan 0.000 0.541 138 W N 0.863 122.288 121.300 0.209 0.000 2.374 138 W HA -0.217 4.517 4.660 0.122 0.000 0.288 138 W C 2.305 178.865 176.519 0.068 0.000 1.218 138 W CA 2.798 60.174 57.345 0.052 0.000 1.245 138 W CB -0.622 28.950 29.460 0.187 0.000 1.126 138 W HN -0.131 nan 8.180 nan 0.000 0.545 139 A N 0.620 123.583 122.820 0.238 0.000 1.841 139 A HA -0.198 4.195 4.320 0.122 0.000 0.214 139 A C 2.003 179.546 177.584 -0.068 0.000 1.195 139 A CA 2.230 54.298 52.037 0.053 0.000 0.611 139 A CB -1.229 17.847 19.000 0.127 0.000 0.835 139 A HN 0.316 nan 8.150 nan 0.000 0.443 140 I N -0.213 120.355 120.570 -0.003 0.000 2.315 140 I HA -0.258 3.985 4.170 0.122 0.000 0.251 140 I C 2.706 178.804 176.117 -0.030 0.000 1.125 140 I CA 1.650 62.949 61.300 -0.002 0.000 1.392 140 I CB -0.633 37.404 38.000 0.062 0.000 1.065 140 I HN 0.431 nan 8.210 nan 0.000 0.424 141 S N 0.570 116.222 115.700 -0.080 0.000 2.335 141 S HA -0.148 4.395 4.470 0.122 0.000 0.217 141 S C 2.088 176.544 174.600 -0.241 0.000 1.032 141 S CA 2.096 60.198 58.200 -0.163 0.000 0.985 141 S CB -0.355 62.694 63.200 -0.251 0.000 0.896 141 S HN 0.436 nan 8.310 nan 0.000 0.445 142 T N 2.775 117.070 114.554 -0.432 0.000 2.580 142 T HA -0.120 4.304 4.350 0.122 0.000 0.265 142 T C 2.056 176.642 174.700 -0.191 0.000 1.063 142 T CA 1.734 63.589 62.100 -0.408 0.000 1.170 142 T CB -1.195 67.277 68.868 -0.659 0.000 0.863 142 T HN 0.579 nan 8.240 nan 0.000 0.418 143 A N 1.803 124.525 122.820 -0.164 0.000 1.935 143 A HA -0.246 4.147 4.320 0.122 0.000 0.224 143 A C 2.617 180.196 177.584 -0.008 0.000 1.324 143 A CA 3.025 55.024 52.037 -0.063 0.000 0.686 143 A CB -1.457 17.512 19.000 -0.051 0.000 0.837 143 A HN 0.647 nan 8.150 nan 0.000 0.481 144 A N -1.419 121.391 122.820 -0.017 0.000 1.873 144 A HA -0.058 4.336 4.320 0.122 0.000 0.215 144 A C 2.269 179.907 177.584 0.090 0.000 1.186 144 A CA 2.029 54.090 52.037 0.039 0.000 0.616 144 A CB -0.582 18.422 19.000 0.006 0.000 0.823 144 A HN 0.733 nan 8.150 nan 0.000 0.442 145 M N -0.454 119.163 119.600 0.028 0.000 2.151 145 M HA -0.241 4.312 4.480 0.122 0.000 0.256 145 M C 1.876 178.242 176.300 0.110 0.000 1.072 145 M CA 2.199 57.538 55.300 0.065 0.000 1.090 145 M CB -0.426 32.180 32.600 0.010 0.000 1.294 145 M HN 0.346 nan 8.290 nan 0.000 0.415 146 L N -0.567 120.708 121.223 0.088 0.000 2.357 146 L HA -0.249 4.164 4.340 0.122 0.000 0.220 146 L C 2.246 179.196 176.870 0.133 0.000 1.123 146 L CA 1.346 56.255 54.840 0.115 0.000 0.782 146 L CB -0.770 41.341 42.059 0.086 0.000 0.910 146 L HN 0.463 nan 8.230 nan 0.000 0.442 147 Y N 0.098 120.437 120.300 0.066 0.000 2.314 147 Y HA -0.091 4.532 4.550 0.121 0.000 0.294 147 Y C 2.221 178.181 175.900 0.101 0.000 1.119 147 Y CA 1.208 59.349 58.100 0.068 0.000 1.179 147 Y CB 0.126 38.593 38.460 0.012 0.000 1.025 147 Y HN 0.127 nan 8.280 nan 0.000 0.541 148 I N -1.667 118.951 120.570 0.081 0.000 2.233 148 I HA -0.222 4.021 4.170 0.122 0.000 0.243 148 I C 2.235 178.277 176.117 -0.125 0.000 1.093 148 I CA 0.762 62.057 61.300 -0.008 0.000 1.380 148 I CB -0.950 37.103 38.000 0.089 0.000 1.067 148 I HN 0.139 nan 8.210 nan 0.000 0.413 149 L N 0.640 121.835 121.223 -0.047 0.000 2.010 149 L HA -0.313 4.101 4.340 0.122 0.000 0.219 149 L C 2.907 179.712 176.870 -0.109 0.000 1.077 149 L CA 2.568 57.348 54.840 -0.099 0.000 0.773 149 L CB -0.997 41.121 42.059 0.098 0.000 0.892 149 L HN 0.368 nan 8.230 nan 0.000 0.436 150 Y N 0.074 120.368 120.300 -0.011 0.000 2.049 150 Y HA -0.276 4.346 4.550 0.121 0.000 0.277 150 Y C 2.571 178.494 175.900 0.038 0.000 1.143 150 Y CA 2.047 60.254 58.100 0.179 0.000 1.115 150 Y CB -0.623 37.835 38.460 -0.003 0.000 0.975 150 Y HN -0.136 nan 8.280 nan 0.000 0.487 151 V N 0.792 120.631 119.914 -0.126 0.000 2.660 151 V HA -0.313 3.880 4.120 0.122 0.000 0.257 151 V C 2.384 178.154 176.094 -0.540 0.000 1.088 151 V CA 1.897 64.015 62.300 -0.303 0.000 1.106 151 V CB -0.659 30.960 31.823 -0.340 0.000 0.686 151 V HN 0.531 nan 8.190 nan 0.000 0.481 152 L N -2.109 118.781 121.223 -0.555 0.000 2.156 152 L HA -0.070 4.343 4.340 0.122 0.000 0.208 152 L C 1.897 178.426 176.870 -0.567 0.000 1.095 152 L CA 1.174 55.646 54.840 -0.614 0.000 0.770 152 L CB -0.174 41.497 42.059 -0.646 0.000 0.914 152 L HN 0.291 nan 8.230 nan 0.000 0.439 153 F N -0.814 118.937 119.950 -0.332 0.000 2.238 153 F HA 0.034 4.635 4.527 0.124 0.000 0.262 153 F C 1.984 177.528 175.800 -0.427 0.000 1.196 153 F CA 0.458 58.170 58.000 -0.480 0.000 1.056 153 F CB -1.323 37.069 39.000 -1.012 0.000 1.032 153 F HN -0.221 nan 8.300 nan 0.000 0.545 154 F N 0.945 120.829 119.950 -0.109 0.000 2.214 154 F HA -0.163 4.437 4.527 0.121 0.000 0.302 154 F C 2.322 178.014 175.800 -0.180 0.000 1.063 154 F CA 1.006 58.890 58.000 -0.194 0.000 1.319 154 F CB -1.823 36.946 39.000 -0.385 0.000 1.046 154 F HN 0.149 nan 8.300 nan 0.000 0.505 155 G N 0.051 108.800 108.800 -0.085 0.000 2.679 155 G HA2 -0.194 3.839 3.960 0.122 0.000 0.214 155 G HA3 -0.194 3.839 3.960 0.122 0.000 0.214 155 G C 1.085 175.954 174.900 -0.052 0.000 1.315 155 G CA 0.257 45.273 45.100 -0.140 0.000 0.836 155 G HN 0.202 nan 8.290 nan 0.000 0.580 156 F N 2.688 122.621 119.950 -0.029 0.000 2.667 156 F HA 0.049 4.647 4.527 0.119 0.000 0.295 156 F C 1.915 177.641 175.800 -0.123 0.000 1.185 156 F CA 0.352 58.318 58.000 -0.055 0.000 1.479 156 F CB -1.288 37.733 39.000 0.034 0.000 1.116 156 F HN 0.010 nan 8.300 nan 0.000 0.606 157 T N -1.296 113.314 114.554 0.093 0.000 3.474 157 T HA 0.230 4.654 4.350 0.122 0.000 0.270 157 T C 1.085 175.790 174.700 0.007 0.000 1.079 157 T CA 0.005 62.122 62.100 0.028 0.000 1.110 157 T CB -0.378 68.511 68.868 0.035 0.000 1.087 157 T HN 0.244 nan 8.240 nan 0.000 0.784 158 S N 2.294 117.970 115.700 -0.041 0.000 3.272 158 S HA -0.083 4.460 4.470 0.122 0.000 0.265 158 S C 0.573 175.157 174.600 -0.026 0.000 1.555 158 S CA 0.115 58.289 58.200 -0.043 0.000 1.236 158 S CB -0.087 63.045 63.200 -0.112 0.000 0.637 158 S HN 0.798 nan 8.310 nan 0.000 0.397 159 K N -0.047 120.331 120.400 -0.037 0.000 3.157 159 K HA 0.489 4.882 4.320 0.122 0.000 0.173 159 K C -0.611 175.967 176.600 -0.037 0.000 1.127 159 K CA -0.120 56.152 56.287 -0.024 0.000 0.849 159 K CB 0.178 32.670 32.500 -0.013 0.000 1.038 159 K HN 0.759 nan 8.250 nan 0.000 0.603 160 A N 2.338 125.129 122.820 -0.049 0.000 2.701 160 A HA -0.019 4.374 4.320 0.122 0.000 0.290 160 A C 0.706 178.270 177.584 -0.034 0.000 1.534 160 A CA 0.535 52.540 52.037 -0.053 0.000 1.137 160 A CB -0.221 18.745 19.000 -0.056 0.000 1.032 160 A HN 0.806 nan 8.150 nan 0.000 0.580 161 E N 0.918 121.099 120.200 -0.031 0.000 2.476 161 E HA 0.002 4.425 4.350 0.122 0.000 0.193 161 E C 1.859 178.448 176.600 -0.019 0.000 0.966 161 E CA 1.050 57.437 56.400 -0.021 0.000 1.114 161 E CB 0.136 29.826 29.700 -0.016 0.000 1.151 161 E HN 0.616 nan 8.360 nan 0.000 0.487 162 S N -0.231 115.457 115.700 -0.020 0.000 2.634 162 S HA 0.309 4.853 4.470 0.122 0.000 0.221 162 S C 0.425 175.013 174.600 -0.019 0.000 0.952 162 S CA -0.433 57.757 58.200 -0.017 0.000 0.930 162 S CB -0.266 62.925 63.200 -0.014 0.000 0.780 162 S HN 0.087 nan 8.310 nan 0.000 0.498 163 M N 0.826 120.411 119.600 -0.026 0.000 2.753 163 M HA 0.501 5.054 4.480 0.122 0.000 0.299 163 M C 0.059 176.344 176.300 -0.024 0.000 1.219 163 M CA -0.971 54.312 55.300 -0.028 0.000 0.900 163 M CB 0.582 33.157 32.600 -0.043 0.000 1.628 163 M HN -0.072 nan 8.290 nan 0.000 0.502 164 R N 3.039 123.525 120.500 -0.022 0.000 2.638 164 R HA 0.019 4.432 4.340 0.122 0.000 0.351 164 R C -1.925 174.362 176.300 -0.022 0.000 0.871 164 R CA -0.558 55.531 56.100 -0.018 0.000 1.091 164 R CB -0.212 30.079 30.300 -0.016 0.000 0.900 164 R HN 0.249 nan 8.270 nan 0.000 0.405 165 P HA -0.089 nan 4.420 nan 0.000 0.259 165 P C -0.571 176.719 177.300 -0.016 0.000 1.307 165 P CA 0.857 63.947 63.100 -0.018 0.000 0.768 165 P CB 0.236 31.928 31.700 -0.013 0.000 1.199 166 E N -0.956 119.233 120.200 -0.017 0.000 2.330 166 E HA 0.010 4.434 4.350 0.122 0.000 0.200 166 E C 1.915 178.505 176.600 -0.017 0.000 0.922 166 E CA 0.067 56.457 56.400 -0.017 0.000 0.935 166 E CB -0.415 29.275 29.700 -0.017 0.000 0.917 166 E HN -0.016 nan 8.360 nan 0.000 0.491 167 V N 2.567 122.468 119.914 -0.021 0.000 2.222 167 V HA -0.403 3.790 4.120 0.122 0.000 0.252 167 V C 2.415 178.523 176.094 0.023 0.000 1.060 167 V CA 2.300 64.591 62.300 -0.015 0.000 1.027 167 V CB -1.001 30.795 31.823 -0.045 0.000 0.644 167 V HN 0.376 nan 8.190 nan 0.000 0.448 168 A N -0.257 122.570 122.820 0.011 0.000 2.250 168 A HA -0.478 3.915 4.320 0.122 0.000 0.259 168 A C 2.428 180.068 177.584 0.093 0.000 2.387 168 A CA 4.146 56.214 52.037 0.051 0.000 0.996 168 A CB -1.854 17.156 19.000 0.017 0.000 0.701 168 A HN 0.740 nan 8.150 nan 0.000 0.499 169 S N -2.086 113.634 115.700 0.033 0.000 2.427 169 S HA -0.284 4.259 4.470 0.122 0.000 0.231 169 S C 1.988 176.580 174.600 -0.013 0.000 1.045 169 S CA 3.126 61.328 58.200 0.003 0.000 1.154 169 S CB -1.285 61.904 63.200 -0.019 0.000 1.093 169 S HN 0.798 nan 8.310 nan 0.000 0.422 170 T N 0.881 115.420 114.554 -0.026 0.000 2.755 170 T HA -0.174 4.249 4.350 0.122 0.000 0.266 170 T C 1.237 175.905 174.700 -0.054 0.000 1.041 170 T CA 1.885 63.945 62.100 -0.067 0.000 1.147 170 T CB -0.591 68.235 68.868 -0.071 0.000 0.847 170 T HN 0.535 nan 8.240 nan 0.000 0.478 171 F N 1.732 121.605 119.950 -0.128 0.000 2.059 171 F HA 0.065 4.664 4.527 0.121 0.000 0.289 171 F C 1.995 177.725 175.800 -0.117 0.000 1.128 171 F CA 1.112 59.035 58.000 -0.127 0.000 1.181 171 F CB -0.231 38.706 39.000 -0.104 0.000 1.012 171 F HN -0.057 nan 8.300 nan 0.000 0.473 172 K N 0.494 120.847 120.400 -0.080 0.000 2.442 172 K HA -0.091 4.302 4.320 0.122 0.000 0.199 172 K C 1.662 178.136 176.600 -0.210 0.000 1.044 172 K CA 1.313 57.494 56.287 -0.176 0.000 0.941 172 K CB -0.703 31.809 32.500 0.020 0.000 0.759 172 K HN 0.434 nan 8.250 nan 0.000 0.472 173 V N -1.879 117.912 119.914 -0.205 0.000 2.788 173 V HA -0.027 4.166 4.120 0.122 0.000 0.251 173 V C 1.645 177.578 176.094 -0.268 0.000 1.068 173 V CA 0.790 62.974 62.300 -0.193 0.000 1.090 173 V CB -0.709 31.018 31.823 -0.159 0.000 0.710 173 V HN 0.182 nan 8.190 nan 0.000 0.467 174 L N -1.334 119.664 121.223 -0.376 0.000 2.253 174 L HA 0.279 4.692 4.340 0.122 0.000 0.205 174 L C 2.723 179.363 176.870 -0.384 0.000 1.078 174 L CA 0.652 55.227 54.840 -0.442 0.000 0.805 174 L CB -0.822 40.892 42.059 -0.576 0.000 0.963 174 L HN 0.053 nan 8.230 nan 0.000 0.459 175 R N 0.915 121.083 120.500 -0.553 0.000 2.241 175 R HA -0.083 4.330 4.340 0.122 0.000 0.224 175 R C 1.268 177.370 176.300 -0.331 0.000 1.101 175 R CA 0.848 56.592 56.100 -0.593 0.000 0.995 175 R CB -0.118 29.624 30.300 -0.930 0.000 0.870 175 R HN 0.437 nan 8.270 nan 0.000 0.463 176 N N -0.742 117.817 118.700 -0.235 0.000 2.368 176 N HA -0.018 4.796 4.740 0.122 0.000 0.178 176 N C 1.289 176.737 175.510 -0.102 0.000 1.076 176 N CA 0.329 53.309 53.050 -0.117 0.000 0.889 176 N CB 0.545 38.976 38.487 -0.093 0.000 1.040 176 N HN -0.045 nan 8.380 nan 0.000 0.463 177 V N 1.037 120.870 119.914 -0.135 0.000 3.406 177 V HA -0.042 4.151 4.120 0.122 0.000 0.263 177 V C 1.738 177.809 176.094 -0.038 0.000 1.172 177 V CA 1.431 63.692 62.300 -0.065 0.000 1.140 177 V CB -0.196 31.584 31.823 -0.073 0.000 0.784 177 V HN 0.377 nan 8.190 nan 0.000 0.467 178 T N -1.784 112.655 114.554 -0.192 0.000 2.953 178 T HA -0.041 4.382 4.350 0.122 0.000 0.247 178 T C 1.849 176.348 174.700 -0.335 0.000 1.029 178 T CA 1.083 62.896 62.100 -0.478 0.000 1.144 178 T CB -0.246 68.117 68.868 -0.841 0.000 0.870 178 T HN 0.224 nan 8.240 nan 0.000 0.446 179 V N 2.011 121.798 119.914 -0.212 0.000 2.469 179 V HA -0.130 4.063 4.120 0.122 0.000 0.251 179 V C 2.679 178.811 176.094 0.064 0.000 1.064 179 V CA 1.213 63.497 62.300 -0.026 0.000 1.066 179 V CB -0.967 30.948 31.823 0.155 0.000 0.667 179 V HN 0.349 nan 8.190 nan 0.000 0.461 180 V N -1.083 118.856 119.914 0.042 0.000 2.374 180 V HA -0.039 4.154 4.120 0.122 0.000 0.241 180 V C 2.203 178.348 176.094 0.085 0.000 1.034 180 V CA 1.098 63.432 62.300 0.056 0.000 1.037 180 V CB -0.423 31.415 31.823 0.024 0.000 0.682 180 V HN 0.404 nan 8.190 nan 0.000 0.463 181 L N -0.789 120.509 121.223 0.125 0.000 2.046 181 L HA -0.079 4.334 4.340 0.122 0.000 0.208 181 L C 2.111 179.133 176.870 0.253 0.000 1.077 181 L CA 1.978 56.918 54.840 0.168 0.000 0.747 181 L CB -0.835 41.377 42.059 0.254 0.000 0.896 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 W N -0.424 120.920 121.300 0.074 0.000 2.378 182 W HA -0.068 4.667 4.660 0.124 0.000 0.313 182 W C 2.772 179.383 176.519 0.154 0.000 1.197 182 W CA 1.246 58.703 57.345 0.187 0.000 1.304 182 W CB -1.494 28.028 29.460 0.103 0.000 1.148 182 W HN 0.018 nan 8.180 nan 0.000 0.494 183 S N 0.208 116.094 115.700 0.310 0.000 2.559 183 S HA -0.094 4.449 4.470 0.122 0.000 0.250 183 S C 1.781 176.450 174.600 0.116 0.000 0.977 183 S CA 0.970 59.283 58.200 0.189 0.000 0.958 183 S CB -0.546 62.740 63.200 0.143 0.000 0.751 183 S HN 0.264 nan 8.310 nan 0.000 0.534 184 A N -0.288 122.545 122.820 0.022 0.000 2.030 184 A HA 0.135 4.528 4.320 0.122 0.000 0.215 184 A C 1.584 179.109 177.584 -0.098 0.000 1.164 184 A CA 0.390 52.370 52.037 -0.095 0.000 0.697 184 A CB -0.512 18.346 19.000 -0.236 0.000 0.827 184 A HN 0.484 nan 8.150 nan 0.000 0.457 185 Y N 0.961 121.268 120.300 0.013 0.000 2.097 185 Y HA -0.151 4.476 4.550 0.129 0.000 0.282 185 Y C -0.104 175.930 175.900 0.222 0.000 1.152 185 Y CA 2.277 60.405 58.100 0.048 0.000 1.136 185 Y CB -1.667 36.744 38.460 -0.081 0.000 0.975 185 Y HN 0.300 nan 8.280 nan 0.000 0.498 186 P HA -0.155 nan 4.420 nan 0.000 0.216 186 P C 1.696 179.449 177.300 0.755 0.000 1.150 186 P CA 1.886 65.329 63.100 0.571 0.000 0.843 186 P CB -0.215 31.609 31.700 0.208 0.000 0.787 187 V N -0.817 119.357 119.914 0.432 0.000 2.490 187 V HA -0.158 4.036 4.120 0.122 0.000 0.250 187 V C 2.562 178.761 176.094 0.175 0.000 1.061 187 V CA 1.646 64.113 62.300 0.279 0.000 1.064 187 V CB -1.208 30.703 31.823 0.147 0.000 0.670 187 V HN -0.016 nan 8.190 nan 0.000 0.461 188 V N -1.812 118.184 119.914 0.137 0.000 2.492 188 V HA -0.049 4.145 4.120 0.122 0.000 0.241 188 V C 1.954 178.165 176.094 0.195 0.000 1.041 188 V CA 1.106 63.416 62.300 0.017 0.000 1.057 188 V CB -0.747 30.890 31.823 -0.311 0.000 0.711 188 V HN 0.645 nan 8.190 nan 0.000 0.468 189 W N 0.833 122.262 121.300 0.216 0.000 2.325 189 W HA -0.250 4.482 4.660 0.120 0.000 0.299 189 W C 2.166 178.826 176.519 0.236 0.000 1.215 189 W CA 1.797 59.382 57.345 0.399 0.000 1.244 189 W CB -0.129 29.692 29.460 0.602 0.000 1.140 189 W HN 0.213 nan 8.180 nan 0.000 0.523 190 L N 1.350 122.891 121.223 0.529 0.000 2.012 190 L HA -0.176 4.237 4.340 0.122 0.000 0.210 190 L C 1.806 178.701 176.870 0.042 0.000 1.073 190 L CA 2.424 57.337 54.840 0.121 0.000 0.748 190 L CB -0.878 41.164 42.059 -0.028 0.000 0.891 190 L HN 0.206 nan 8.230 nan 0.000 0.431 191 I N -3.209 117.397 120.570 0.059 0.000 4.154 191 I HA 0.443 4.686 4.170 0.122 0.000 0.334 191 I C 1.597 177.736 176.117 0.036 0.000 1.371 191 I CA 0.146 61.468 61.300 0.036 0.000 1.110 191 I CB -1.118 36.895 38.000 0.021 0.000 1.085 191 I HN 0.015 nan 8.210 nan 0.000 0.398 192 G N 1.041 109.865 108.800 0.039 0.000 2.355 192 G HA2 -0.109 3.924 3.960 0.122 0.000 0.175 192 G HA3 -0.109 3.924 3.960 0.122 0.000 0.175 192 G C 1.144 176.071 174.900 0.046 0.000 1.624 192 G CA 0.927 46.054 45.100 0.046 0.000 1.021 192 G HN 0.351 nan 8.290 nan 0.000 0.465 193 S N -0.472 115.262 115.700 0.058 0.000 2.548 193 S HA 0.076 4.619 4.470 0.122 0.000 0.215 193 S C 1.623 176.277 174.600 0.089 0.000 0.976 193 S CA 1.224 59.477 58.200 0.088 0.000 0.908 193 S CB -0.106 63.170 63.200 0.127 0.000 0.781 193 S HN 0.586 nan 8.310 nan 0.000 0.519 194 E N -0.597 119.576 120.200 -0.045 0.000 2.571 194 E HA 0.363 4.786 4.350 0.122 0.000 0.222 194 E C 1.544 177.934 176.600 -0.350 0.000 0.904 194 E CA 0.264 56.599 56.400 -0.108 0.000 1.157 194 E CB -0.553 28.983 29.700 -0.274 0.000 1.158 194 E HN 0.302 nan 8.360 nan 0.000 0.540 195 G N 1.387 110.040 108.800 -0.246 0.000 2.583 195 G HA2 0.167 4.200 3.960 0.122 0.000 0.215 195 G HA3 0.167 4.200 3.960 0.122 0.000 0.215 195 G C 1.364 176.344 174.900 0.133 0.000 1.481 195 G CA 0.490 45.529 45.100 -0.102 0.000 0.948 195 G HN 0.292 nan 8.290 nan 0.000 0.511 196 A N -1.416 121.491 122.820 0.145 0.000 2.169 196 A HA 0.483 4.877 4.320 0.122 0.000 0.210 196 A C 1.822 179.497 177.584 0.152 0.000 1.168 196 A CA 1.338 53.485 52.037 0.183 0.000 0.813 196 A CB -0.145 18.907 19.000 0.087 0.000 0.861 196 A HN 1.992 nan 8.150 nan 0.000 0.481 197 G N -0.275 108.593 108.800 0.114 0.000 2.137 197 G HA2 -0.233 3.800 3.960 0.122 0.000 0.237 197 G HA3 -0.233 3.800 3.960 0.122 0.000 0.237 197 G C 0.641 175.581 174.900 0.067 0.000 1.002 197 G CA 0.427 45.586 45.100 0.100 0.000 0.702 197 G HN 0.287 nan 8.290 nan 0.000 0.515 198 I N 0.273 120.876 120.570 0.054 0.000 2.716 198 I HA 0.049 4.292 4.170 0.122 0.000 0.222 198 I C 1.913 178.051 176.117 0.035 0.000 1.055 198 I CA 0.822 62.144 61.300 0.036 0.000 1.397 198 I CB -1.742 36.273 38.000 0.024 0.000 1.230 198 I HN 0.078 nan 8.210 nan 0.000 0.412 199 V N 3.024 122.954 119.914 0.028 0.000 2.425 199 V HA 0.128 4.321 4.120 0.122 0.000 0.276 199 V C -2.284 173.836 176.094 0.044 0.000 1.017 199 V CA -1.130 61.185 62.300 0.024 0.000 1.062 199 V CB -0.693 31.132 31.823 0.004 0.000 0.997 199 V HN 0.263 nan 8.190 nan 0.000 0.476 200 P HA 0.280 nan 4.420 nan 0.000 0.274 200 P C 1.275 178.629 177.300 0.091 0.000 1.246 200 P CA -0.546 62.600 63.100 0.076 0.000 0.795 200 P CB 0.820 32.565 31.700 0.075 0.000 1.006 201 L N 0.373 121.669 121.223 0.123 0.000 2.026 201 L HA -0.400 4.014 4.340 0.122 0.000 0.231 201 L C 2.017 178.970 176.870 0.138 0.000 1.095 201 L CA 2.170 57.101 54.840 0.151 0.000 0.810 201 L CB -1.158 41.027 42.059 0.210 0.000 0.909 201 L HN 0.470 nan 8.230 nan 0.000 0.444 202 N N 0.507 119.305 118.700 0.163 0.000 2.103 202 N HA -0.272 4.541 4.740 0.122 0.000 0.200 202 N C 1.591 177.164 175.510 0.106 0.000 1.016 202 N CA 2.423 55.604 53.050 0.219 0.000 0.890 202 N CB -0.843 37.775 38.487 0.219 0.000 1.075 202 N HN 0.419 nan 8.380 nan 0.000 0.506 203 I N 0.741 121.322 120.570 0.019 0.000 2.252 203 I HA -0.085 4.158 4.170 0.122 0.000 0.245 203 I C 2.358 178.403 176.117 -0.121 0.000 1.102 203 I CA 1.023 62.255 61.300 -0.113 0.000 1.385 203 I CB -1.301 36.658 38.000 -0.069 0.000 1.064 203 I HN 0.286 nan 8.210 nan 0.000 0.414 204 E N 1.894 122.080 120.200 -0.022 0.000 2.012 204 E HA -0.235 4.188 4.350 0.122 0.000 0.197 204 E C 2.070 178.715 176.600 0.074 0.000 1.007 204 E CA 2.827 59.233 56.400 0.010 0.000 0.816 204 E CB -0.040 29.721 29.700 0.103 0.000 0.762 204 E HN 0.433 nan 8.360 nan 0.000 0.451 205 T N 1.854 116.483 114.554 0.125 0.000 2.714 205 T HA -0.242 4.181 4.350 0.122 0.000 0.268 205 T C 1.822 176.579 174.700 0.094 0.000 1.036 205 T CA 1.654 63.837 62.100 0.139 0.000 1.148 205 T CB -0.360 68.547 68.868 0.065 0.000 0.856 205 T HN 0.233 nan 8.240 nan 0.000 0.462 206 L N 0.170 121.313 121.223 -0.134 0.000 2.131 206 L HA 0.255 4.668 4.340 0.122 0.000 0.206 206 L C 2.150 178.900 176.870 -0.200 0.000 1.087 206 L CA 1.249 55.882 54.840 -0.346 0.000 0.767 206 L CB -0.528 40.916 42.059 -1.025 0.000 0.917 206 L HN 0.190 nan 8.230 nan 0.000 0.441 207 L N -1.287 119.827 121.223 -0.182 0.000 2.127 207 L HA -0.222 4.191 4.340 0.122 0.000 0.211 207 L C 2.304 179.116 176.870 -0.097 0.000 1.089 207 L CA 1.193 55.926 54.840 -0.178 0.000 0.757 207 L CB -0.438 41.486 42.059 -0.223 0.000 0.899 207 L HN 0.271 nan 8.230 nan 0.000 0.434 208 F N -1.135 118.822 119.950 0.012 0.000 2.259 208 F HA -0.191 4.412 4.527 0.126 0.000 0.298 208 F C 2.380 178.297 175.800 0.194 0.000 1.088 208 F CA 1.071 59.157 58.000 0.143 0.000 1.358 208 F CB -0.255 38.867 39.000 0.203 0.000 1.040 208 F HN 0.051 nan 8.300 nan 0.000 0.505 209 M N 0.373 120.162 119.600 0.315 0.000 2.288 209 M HA -0.045 4.508 4.480 0.122 0.000 0.266 209 M C 2.064 178.466 176.300 0.170 0.000 1.072 209 M CA 1.431 56.883 55.300 0.253 0.000 1.132 209 M CB -0.617 32.028 32.600 0.075 0.000 1.386 209 M HN 0.038 nan 8.290 nan 0.000 0.432 210 V N -1.292 118.668 119.914 0.077 0.000 2.626 210 V HA -0.184 4.009 4.120 0.122 0.000 0.252 210 V C 2.335 178.470 176.094 0.069 0.000 1.067 210 V CA 1.100 63.422 62.300 0.038 0.000 1.081 210 V CB -1.303 30.499 31.823 -0.034 0.000 0.686 210 V HN 0.414 nan 8.190 nan 0.000 0.468 211 L N -0.308 120.967 121.223 0.086 0.000 2.131 211 L HA -0.032 4.381 4.340 0.122 0.000 0.206 211 L C 2.557 179.564 176.870 0.228 0.000 1.087 211 L CA 1.543 56.413 54.840 0.051 0.000 0.767 211 L CB -0.455 41.528 42.059 -0.128 0.000 0.917 211 L HN 0.337 nan 8.230 nan 0.000 0.441 212 D N -0.297 120.317 120.400 0.357 0.000 2.092 212 D HA -0.137 4.576 4.640 0.122 0.000 0.203 212 D C 2.169 178.657 176.300 0.313 0.000 0.978 212 D CA 1.929 56.178 54.000 0.415 0.000 0.861 212 D CB -0.239 40.888 40.800 0.546 0.000 1.005 212 D HN 0.156 nan 8.370 nan 0.000 0.450 213 V N 1.333 121.410 119.914 0.273 0.000 2.222 213 V HA -0.326 3.867 4.120 0.122 0.000 0.252 213 V C 2.357 178.569 176.094 0.197 0.000 1.060 213 V CA 3.214 65.640 62.300 0.211 0.000 1.027 213 V CB -1.829 30.075 31.823 0.136 0.000 0.644 213 V HN 0.243 nan 8.190 nan 0.000 0.448 214 S N 1.412 117.209 115.700 0.162 0.000 2.520 214 S HA -0.009 4.534 4.470 0.122 0.000 0.249 214 S C 1.759 176.492 174.600 0.221 0.000 0.983 214 S CA 1.503 59.792 58.200 0.149 0.000 0.958 214 S CB -0.670 62.591 63.200 0.102 0.000 0.750 214 S HN 1.292 nan 8.310 nan 0.000 0.527 215 A N 0.825 123.808 122.820 0.271 0.000 2.035 215 A HA 0.400 4.793 4.320 0.122 0.000 0.208 215 A C 1.936 179.727 177.584 0.345 0.000 1.206 215 A CA 0.438 52.685 52.037 0.349 0.000 0.773 215 A CB 0.143 19.345 19.000 0.337 0.000 0.878 215 A HN 0.487 nan 8.150 nan 0.000 0.469 216 K N -0.696 119.879 120.400 0.291 0.000 2.494 216 K HA 0.204 4.598 4.320 0.122 0.000 0.244 216 K C 1.736 178.537 176.600 0.334 0.000 1.137 216 K CA 0.854 57.307 56.287 0.277 0.000 0.872 216 K CB -0.646 31.997 32.500 0.237 0.000 1.456 216 K HN 0.133 nan 8.250 nan 0.000 0.435 217 V N 0.909 120.999 119.914 0.293 0.000 2.230 217 V HA -0.330 3.863 4.120 0.122 0.000 0.256 217 V C 2.106 178.362 176.094 0.271 0.000 1.064 217 V CA 2.384 64.842 62.300 0.264 0.000 1.050 217 V CB -2.002 29.898 31.823 0.127 0.000 0.666 217 V HN 0.512 nan 8.190 nan 0.000 0.457 218 G N -0.855 108.062 108.800 0.196 0.000 2.480 218 G HA2 -0.286 3.747 3.960 0.122 0.000 0.216 218 G HA3 -0.286 3.747 3.960 0.122 0.000 0.216 218 G C 1.290 176.302 174.900 0.186 0.000 1.200 218 G CA 1.268 46.458 45.100 0.149 0.000 0.782 218 G HN 0.545 nan 8.290 nan 0.000 0.554 219 F N 2.078 122.083 119.950 0.091 0.000 2.094 219 F HA -0.207 4.396 4.527 0.128 0.000 0.300 219 F C 2.778 178.586 175.800 0.013 0.000 1.217 219 F CA 2.668 60.699 58.000 0.051 0.000 1.229 219 F CB -0.864 38.183 39.000 0.078 0.000 0.934 219 F HN 0.186 nan 8.300 nan 0.000 0.542 220 G N 0.644 109.749 108.800 0.509 0.000 2.728 220 G HA2 -0.353 3.680 3.960 0.122 0.000 0.224 220 G HA3 -0.353 3.680 3.960 0.122 0.000 0.224 220 G C 1.643 176.545 174.900 0.004 0.000 1.139 220 G CA 1.953 47.126 45.100 0.122 0.000 0.761 220 G HN 0.556 nan 8.290 nan 0.000 0.621 221 L N 0.090 121.425 121.223 0.186 0.000 1.955 221 L HA -0.046 4.367 4.340 0.122 0.000 0.213 221 L C 2.766 179.632 176.870 -0.008 0.000 1.072 221 L CA 1.147 56.083 54.840 0.160 0.000 0.755 221 L CB -0.849 41.291 42.059 0.134 0.000 0.888 221 L HN 0.096 nan 8.230 nan 0.000 0.432 222 I N 0.031 120.553 120.570 -0.081 0.000 2.689 222 I HA -0.300 3.943 4.170 0.122 0.000 0.267 222 I C 2.091 178.062 176.117 -0.244 0.000 1.200 222 I CA 1.148 62.338 61.300 -0.183 0.000 1.442 222 I CB -0.071 37.760 38.000 -0.283 0.000 1.117 222 I HN 0.385 nan 8.210 nan 0.000 0.464 223 L N -0.053 121.026 121.223 -0.240 0.000 2.590 223 L HA 0.133 4.546 4.340 0.122 0.000 0.181 223 L C 1.861 178.595 176.870 -0.226 0.000 1.134 223 L CA 0.989 55.667 54.840 -0.269 0.000 0.850 223 L CB -0.780 41.089 42.059 -0.317 0.000 1.172 223 L HN 0.024 nan 8.230 nan 0.000 0.498 224 L N 0.047 121.138 121.223 -0.220 0.000 2.349 224 L HA -0.050 4.363 4.340 0.122 0.000 0.220 224 L C 2.650 179.485 176.870 -0.058 0.000 1.130 224 L CA 1.736 56.444 54.840 -0.220 0.000 0.791 224 L CB -1.099 40.824 42.059 -0.227 0.000 0.918 224 L HN 0.365 nan 8.230 nan 0.000 0.444 225 R N 1.014 121.507 120.500 -0.011 0.000 2.075 225 R HA -0.061 4.353 4.340 0.122 0.000 0.232 225 R C 1.592 177.886 176.300 -0.010 0.000 1.126 225 R CA 0.978 57.097 56.100 0.031 0.000 0.963 225 R CB -0.037 30.280 30.300 0.028 0.000 0.858 225 R HN 0.514 nan 8.270 nan 0.000 0.435 226 S N -0.310 115.353 115.700 -0.062 0.000 2.624 226 S HA 0.253 4.796 4.470 0.122 0.000 0.263 226 S C -0.077 174.475 174.600 -0.080 0.000 1.287 226 S CA -0.917 57.241 58.200 -0.070 0.000 0.990 226 S CB 1.044 64.184 63.200 -0.100 0.000 0.950 226 S HN 0.254 nan 8.310 nan 0.000 0.561 227 R N 0.000 120.465 120.500 -0.059 0.000 2.786 227 R HA 0.000 4.413 4.340 0.122 0.000 0.208 227 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 227 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535